Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
7101 |
MAT-POS-e9e99895-3_3
|
|
C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@H]4CCC(=O)NC4 |
−5.9
± 0.2
|
7102 |
MIC-UNK-5a93dd5f-4_2
|
|
CC(=O)NC1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.9
± 0.4
|
7103 |
ALP-POS-2da19ca7-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[n-]nn6 |
−5.9
± 0.3
|
7104 |
DAR-DIA-6a508060-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)C5CC5 |
−5.9
± 0.3
|
7105 |
MIC-UNK-5a93dd5f-5_4
|
|
CC(=O)N[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.9
± 0.4
|
7106 |
EDG-MED-5d232de5-2_1
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.9
± 0.2
|
7107 |
DAR-DIA-9e4459de-11_16
|
|
c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O |
−5.9
± 0.5
|
7108 |
DAR-DIA-0d514e7d-31_12
|
|
C[C@H]1CCO[C@H]2C=CC(=C[C@@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−5.9
± 0.3
|
7109 |
LON-WEI-4d77710c-39_2
|
|
C[C@H](CCc1ccco1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−5.87
± 0.10
|
7110 |
EN300-6733459_3_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@]56CCC[N@]5S(=O)(=O)CC6 |
−5.9
± 0.5
|
7111 |
RAL-THA-05e671eb-35_1
|
|
COc1cccc2c1[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 |
−5.9
± 0.1
|
7112 |
RAL-THA-8416115c-11_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 |
−5.9
± 0.4
|
7113 |
MAT-POS-5d65ec79-2_1
|
|
CNC(=O)C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.9
± 0.3
|
7114 |
MIC-UNK-91acba05-5_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4)Cl |
−5.9
± 0.2
|
7115 |
MAT-POS-8d5af1ef-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CC(=O)Nc4c3cc(cc4)Br |
−5.85
± 0.10
|
7116 |
MAK-UNK-c749d764-4_4
|
|
CS[C@H]1CCC[C@H]([C@@H]1O)CC(=O)Nc2cncc3c2cccc3 |
−5.8
± 0.3
|
7117 |
BEN-BAS-c2bc0d80-5_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3[nH]c(cc4=O)Cl |
−5.8
± 0.3
|
7118 |
LON-WEI-4d77710c-28_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3cc(ccc3OC)OC |
−5.8
± 0.6
|
7119 |
MIC-UNK-cdc2493e-12_4
|
|
C[NH+](C)[C@H]1CC[C@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.4
|
7120 |
MAT-POS-c74bc7b3-2_1
|
|
C[C@@]1(CCNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.3
|
7121 |
MAK-UNK-ffc90da7-4_8
|
|
C[C@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.4
|
7122 |
EN300-117756_2_1_1 |
|
CCCCS(=O)(=O)NCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.3
|
7123 |
EDG-MED-ba1ac7b9-25_4
|
|
C[C@H]1CN(CC[N@H+]1CCO)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.8
± 0.5
|
7124 |
EN300-61636_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5(CC5)C(=O)NC6CC6 |
−5.8
± 0.2
|
7125 |
DAR-DIA-0d514e7d-31_9
|
|
C[C@@H]1CCO[C@@H]2C=CC(=C[C@@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−5.8
± 0.3
|
7126 |
EDJ-MED-ee07cf00-7_1
|
|
Cc1c(c(=O)ccn1CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)[O-] |
−5.8
± 0.4
|
7127 |
MAK-UNK-8be7dca9-7_2
|
|
c1cc2cncc(c2cc1C(=O)[O-])NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.8
± 0.3
|
7128 |
KAD-UNI-8a629cb0-9_1
|
|
C[C@@H](C(=O)N1CCN(CC1)C(=O)C)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.8
± 0.4
|
7129 |
EN300-237952_2_1_1 |
|
CCN1C[C@@H](CC1=O)NC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.8
± 0.3
|
7130 |
EDG-MED-ba1ac7b9-27_6
|
|
C[C@H]1C[N@@H+](CCN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CCO |
−5.8
± 0.6
|
7131 |
LON-WEI-4d77710c-57_1
|
|
CC(C)OCCCN(Cc1ccco1)C(=O)Nc2cn(c(=O)c3c2cccc3)C |
−5.8
± 0.5
|
7132 |
BEN-DND-f2e727cd-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3COCc4c3cc(cc4)Cl |
−5.8
± 0.3
|
7133 |
MAK-UNK-c749d764-16_10
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F)O |
−5.8
± 0.5
|
7134 |
LON-WEI-4d77710c-9_1
|
|
Cc1cc(no1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−5.8
± 0.4
|
7135 |
LON-WEI-5e7d1b3e-36_1
|
|
Cc1cc(c(cc1Cl)OC)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−5.8
± 0.5
|
7136 |
MAT-POS-e69ad64a-1_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCNc4c3cc(cc4)Cl |
−5.8
± 0.6
|
7137 |
EDG-MED-ba1ac7b9-15_3
|
|
C[C@@H]1C[N@H+](CCN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−5.8
± 0.7
|
7138 |
DAR-DIA-6a508060-13_1
|
|
CS(=O)(=O)NCC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.4
|
7139 |
RAL-THA-05e671eb-34_2
|
|
Cc1cccc2c1[C@H](CCO2)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.3
|
7140 |
EN300-366050_2_2_1 |
|
CC[C@H](Cn1cc(nn1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−5.8
± 0.2
|
7141 |
EN300-7433864_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5c[nH]c(=O)n(c5=O)C6CC6 |
−5.7
± 0.3
|
7142 |
EN300-52768_2_2_1 |
|
CCCS(=O)(=O)[C@H](C)C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.7
± 0.2
|
7143 |
EDG-MED-5d232de5-5_1
|
|
CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.7
± 0.3
|
7144 |
RAL-THA-05e671eb-28_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3c(c(cc4)Cl)F |
−5.7
± 0.2
|
7145 |
ALP-POS-5bb456a5-1_7
|
|
C[C@@H]1C[N@](CC[C@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−5.7
± 0.4
|
7146 |
EN300-251867_2_1_1 |
|
COCCn1cc(nn1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.7
± 0.2
|
7147 |
MAT-POS-11b63608-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Br |
−5.73
± 0.09
|
7148 |
EN300-263392_2_1_1 |
|
CS(=O)(=O)Cc1nc(co1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.7
± 0.2
|
7149 |
EDG-MED-ba1ac7b9-28_1
|
|
C[N@@H+](CCO)C1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.7
± 0.6
|
7150 |
ALP-POS-5bb456a5-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[n-]nn6 |
−5.7
± 0.3
|
7151 |
MAT-POS-43c25e9b-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CC(=O)Nc4c3cc(cc4)Cl |
−5.7
± 0.3
|
7152 |
MAK-UNK-f481d203-3_1
|
|
c1ccc(cc1)[C@H](C(=O)Nc2cncc3c2cccc3)[NH3+] |
−5.7
± 0.3
|
7153 |
MAK-UNK-8be7dca9-8_2
|
|
c1cc2cncc(c2cc1CC(=O)[O-])NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.7
± 0.3
|
7154 |
RAL-THA-05e671eb-8_2
|
|
COc1ccc2c(c1)[C@H](CCO2)C(=O)Nc3cncc4c3cccc4 |
−5.7
± 0.2
|
7155 |
MIC-UNK-91acba05-6_1
|
|
CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.7
± 0.3
|
7156 |
EN300-1587757_1_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CCCNS5(=O)=O |
−5.7
± 0.2
|
7157 |
EDG-MED-ba1ac7b9-15_4
|
|
C[C@H]1C[N@H+](CCN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−5.7
± 0.4
|
7158 |
RAL-THA-05e671eb-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cccc4 |
−5.7
± 0.2
|
7159 |
ALP-POS-5bb456a5-5_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[n-]nn6 |
−5.7
± 0.7
|
7160 |
EDG-MED-ba1ac7b9-14_3
|
|
C[N@@]1CCN(C[C@H]1C#N)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.7
± 0.4
|
7161 |
MAT-POS-9db1e783-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)O |
−5.7
± 0.3
|
7162 |
ALP-POS-5bb456a5-10_1
|
|
CCNC(=O)C[NH+]1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.7
± 0.4
|
7163 |
EN300-220228_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cnc6cc[nH]n6c5=O |
−5.7
± 0.2
|
7164 |
LON-WEI-5e7d1b3e-42_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N[C@@H]3CCCc4c3cccc4 |
−5.7
± 0.4
|
7165 |
MAR-UCB-f313ec4d-3_1
|
|
COc1ccccc1OCCC(=O)Nc2cncc3c2cccc3 |
−5.67
± 0.10
|
7166 |
ALP-UNI-0676e700-18_2
|
|
Cc1nnc2n1C[C@@H]([N@H+](C2)C)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−5.7
± 0.5
|
7167 |
LON-WEI-4d77710c-50_1
|
|
CCCC[N@@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 |
−5.7
± 0.6
|
7168 |
NIR-THE-590dedc7-1_1
|
|
CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.7
± 0.4
|
7169 |
DAR-DIA-0d514e7d-31_10
|
|
C[C@H]1CCO[C@@H]2C=CC(=C[C@@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−5.7
± 0.2
|
7170 |
EN300-223491_2_1_1 |
|
Cn1cnn(c1=O)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.7
± 0.3
|
7171 |
JOH-UNI-ea72002d-6_2
|
|
C=CS(=O)(=O)NN(c1cncc2c1cccc2)C(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.7
± 0.3
|
7172 |
ALF-EVA-ced740bd-1_2
|
|
COc1c(ccc2c1c(cnc2)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)Cl |
−5.6
± 0.3
|
7173 |
LON-WEI-5e7d1b3e-51_1
|
|
Cc1c(c(on1)C)CCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−5.6
± 0.6
|
7174 |
EN300-92031_3_1_3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5[NH2+][C@H](NO5)c6[nH]ncn6 |
−5.6
± 0.6
|
7175 |
MIC-UNK-5a93dd5f-4_1
|
|
CC(=O)NC1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.6
± 0.4
|
7176 |
DAR-DIA-9e4459de-13_10
|
|
c1cc2c(c(c1)NCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O |
−5.6
± 0.6
|
7177 |
LON-WEI-5e7d1b3e-40_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCC3=CCCCC3 |
−5.6
± 0.5
|
7178 |
MIC-UNK-5a93dd5f-9_7
|
|
CN(C)[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.6
± 0.5
|
7179 |
EN300-299532_2_1_1 |
|
CC(C)([C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O)O |
−5.6
± 0.2
|
7180 |
ALP-POS-966f8da6-1_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 |
−5.6
± 0.4
|
7181 |
EN300-717276_2_1_1 |
|
CCn1cc(nn1)CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.6
± 0.2
|
7182 |
RAL-THA-05e671eb-12_1
|
|
Cc1ccc2c(c1)OCC[C@@H]2C(=O)Nc3cncc4c3cccc4 |
−5.6
± 0.3
|
7183 |
NAU-LAT-b7d8c353-8_2
|
|
c1cc(c2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)C[NH3+] |
−5.6
± 0.3
|
7184 |
EN300-116092_2_1_1 |
|
CCS(=O)(=O)NCCCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.6
± 0.4
|
7185 |
JOH-UNI-3fc3434e-5_1
|
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−5.6
± 0.3
|
7186 |
LON-WEI-5e7d1b3e-31_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccsc3 |
−5.6
± 0.3
|
7187 |
DAR-DIA-9e4459de-11_9
|
|
c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O |
−5.6
± 0.7
|
7188 |
JOH-SUS-a69c159d-3_2
|
|
c1ccc2c(c1)c(cnc2C(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.6
± 0.4
|
7189 |
EN300-6729572_2_6_1 |
|
C[C@H]([C@@H]1C[C@H]1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−5.6
± 0.2
|
7190 |
MIC-UNK-cdc2493e-21_4
|
|
CC(=O)N(C)[C@H]1CC[C@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.6
± 0.4
|
7191 |
EDJ-MED-92e193ae-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4)Cl |
−5.6
± 0.3
|
7192 |
JOH-UNI-ee5ed7c8-13_1
|
|
CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−5.6
± 0.4
|
7193 |
RAL-THA-05e671eb-5_2
|
|
Cc1ccc2c(c1)[C@H](CCO2)C(=O)Nc3cncc4c3cccc4 |
−5.6
± 0.2
|
7194 |
VLA-UCB-1dbca3b4-12_1
|
|
c1ccc2c(c1)cncc2n3c(c(n(c3=O)CC4CCCCC4)c5cccc(c5)Cl)[O-] |
−5.6
± 0.3
|
7195 |
LON-WEI-5e7d1b3e-35_4
|
|
Cc1ccc(cc1)C[N@H+]2CC[C@H](C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C |
−5.6
± 0.7
|
7196 |
MAK-UNK-c749d764-22_1
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.5
± 0.7
|
7197 |
DAR-DIA-0d514e7d-32_32
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@H]4CO[C@H]5[C@H]3C=C(C=C5)Cl |
−5.5
± 0.3
|
7198 |
MIC-UNK-9582b2c5-1_1
|
|
CC(=O)N1CC[C@@H]2[C@@H](C1)CN(C(=O)[C@@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 |
−5.5
± 0.3
|
7199 |
DAR-DIA-076fb6ea-11_1
|
|
C[NH+](C)C/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.5
± 0.4
|
7200 |
LON-WEI-4d77710c-59_2
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)C[C@H]4CCCO4 |
−5.5
± 0.4
|